4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide

C19H25F2N5O4S — CID 70323388

IUPAC4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide
SMILESCS(=O)(=O)NCC1CCC(NC(=O)c2[nH]ncc2NC(=O)C2C(F)=CC=CC2F)CC1
InChIInChI=1S/C19H25F2N5O4S/c1-31(29,30)23-9-11-5-7-12(8-6-11)24-19(28)17-15(10-22-26-17)25-18(27)16-13(20)3-2-4-14(16)21/h2-4,10-13,16,23H,5-9H2,1H3,(H,22,26)(H,24,28)(H,25,27)
InChIKeyPATUAAQAUVLOTQ-UHFFFAOYSA-N
MW457.50 g/mol
LogP1.56
Rot. Bonds7

About 4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide

4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide (PubChem CID 70323388) has the molecular formula C19H25F2N5O4S and a molecular weight of 457.50 g/mol. Its IUPAC name is 4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide
PubChem CID70323388
Molecular FormulaC19H25F2N5O4S
Molecular Weight457.50 g/mol
Exact Mass457.16
IUPAC Name4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide
SMILESCS(=O)(=O)NCC1CCC(NC(=O)c2[nH]ncc2NC(=O)C2C(F)=CC=CC2F)CC1
InChIInChI=1S/C19H25F2N5O4S/c1-31(29,30)23-9-11-5-7-12(8-6-11)24-19(28)17-15(10-22-26-17)25-18(27)16-13(20)3-2-4-14(16)21/h2-4,10-13,16,23H,5-9H2,1H3,(H,22,26)(H,24,28)(H,25,27)
InChIKeyPATUAAQAUVLOTQ-UHFFFAOYSA-N
XLogP1.56
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide (CID 70323388) is 4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide is CS(=O)(=O)NCC1CCC(NC(=O)c2[nH]ncc2NC(=O)C2C(F)=CC=CC2F)CC1.
What is the InChIKey of 4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide?
The InChIKey is PATUAAQAUVLOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O4S/c1-31(29,30)23-9-11-5-7-12(8-6-11)24-19(28)17-15(10-22-26-17)25-18(27)16-13(20)3-2-4-14(16)21/h2-4,10-13,16,23H,5-9H2,1H3,(H,22,26)(H,24,28)(H,25,27).
What are the key properties of 4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide?
4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 1.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 70323388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).